(2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid

C14H16ClN3O5S — CID 59520077

IUPAC(2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1c(NS(=O)(=O)N2CC[C@@H](O)[C@@]2(C)C(=O)O)ccc(C#N)c1Cl
InChIInChI=1S/C14H16ClN3O5S/c1-8-10(4-3-9(7-16)12(8)15)17-24(22,23)18-6-5-11(19)14(18,2)13(20)21/h3-4,11,17,19H,5-6H2,1-2H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyDBEZBFHEDNLLSK-RISCZKNCSA-N
MW373.82 g/mol
LogP1.09
Rot. Bonds4

About (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid

(2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 59520077) has the molecular formula C14H16ClN3O5S and a molecular weight of 373.82 g/mol. Its IUPAC name is (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid
PubChem CID59520077
Molecular FormulaC14H16ClN3O5S
Molecular Weight373.82 g/mol
Exact Mass373.05
IUPAC Name(2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1c(NS(=O)(=O)N2CC[C@@H](O)[C@@]2(C)C(=O)O)ccc(C#N)c1Cl
InChIInChI=1S/C14H16ClN3O5S/c1-8-10(4-3-9(7-16)12(8)15)17-24(22,23)18-6-5-11(19)14(18,2)13(20)21/h3-4,11,17,19H,5-6H2,1-2H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyDBEZBFHEDNLLSK-RISCZKNCSA-N
XLogP1.09
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid (CID 59520077) is (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid is Cc1c(NS(=O)(=O)N2CC[C@@H](O)[C@@]2(C)C(=O)O)ccc(C#N)c1Cl.
What is the InChIKey of (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DBEZBFHEDNLLSK-RISCZKNCSA-N. The full InChI is InChI=1S/C14H16ClN3O5S/c1-8-10(4-3-9(7-16)12(8)15)17-24(22,23)18-6-5-11(19)14(18,2)13(20)21/h3-4,11,17,19H,5-6H2,1-2H3,(H,20,21)/t11-,14+/m1/s1.
What are the key properties of (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid?
(2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 373.82 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59520077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).